Mrv0541 02241218122D          

 25 26  0  0  0  0            999 V2000
    1.4139   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6992    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    3.8969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4443    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    2.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0153    2.6595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6992    2.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    4.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    5.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    5.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 16 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  6  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
 11 10  1  6  0  0  0
 14 25  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB002561

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

> <INCHI_KEY>
GYFFKZTYYAFCTR-JUHZACGLSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16285338241827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208578519245334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3907295079782185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306884

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
83.23469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002561

> <GENERIC_NAME>
Cryptochlorogenic acid

$$$$